1-{2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride

• ChemBase编号: 275030
• 分子式: C20H20ClFN4O2
• 平均质量: 402.8498032
• 单一同位素质量: 402.1258818
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(Cc3c(F)cccc3)CC2)ccc1.Cl
• Canonical SMILES: Fc1ccccc1CN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl
• InChI: InChI=1S/C20H19FN4O2.ClH/c1-13-19(20(26)27)22-23-25(13)18-8-4-6-14-11-24(10-9-16(14)18)12-15-5-2-3-7-17(15)21;/h2-8H,9-12H2,1H3,(H,26,27);1H
• InChIKey: IVOFOIZPVUVCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride
• IUPAC传统名: 1-{2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl}-5-methyl-1,2,3-triazole-4-carboxylic acid hydrochloride
• 别名: 1-{2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride

登记号

• MDL号: MFCD18839070
• PubChem SID: 164330940
• PubChem CID: 54593485

理论计算性质

• Acid pKa: 2.8359451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0390092
• LogD (pH = 7.4): 0.8938782
• Log P: 1.0389638
• 摩尔折射率: 101.4919 cm^3
• 极化性: 37.966354 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 3.799

产品相关信息

• 纯度: 95%